ID: ALA4440787
Chembl Id: CHEMBL4440787
PubChem CID: 155514728
Max Phase: Preclinical
Molecular Formula: C18H14FN3
Molecular Weight: 291.33
Molecule Type: Unknown
Associated Items:
Canonical SMILES: Cc1nn(-c2ccc(C#N)cc2)c(C)c1-c1ccc(F)cc1
Standard InChI: InChI=1S/C18H14FN3/c1-12-18(15-5-7-16(19)8-6-15)13(2)22(21-12)17-9-3-14(11-20)4-10-17/h3-10H,1-2H3
Standard InChI Key: DHXMHJZTKWGKCL-UHFFFAOYSA-N
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| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | Topical: No | First In Class: No | Black Box: No |
| Chirality: No | Availability: No | Prodrug: No |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 291.33 | Molecular Weight (Monoisotopic): 291.1172 | AlogP: 4.17 | #Rotatable Bonds: 2 |
| Polar Surface Area: 41.61 | Molecular Species: NEUTRAL | HBA: 3 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 3 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 2.66 | CX LogP: 4.04 | CX LogD: 4.04 |
| Aromatic Rings: 3 | Heavy Atoms: 22 | QED Weighted: 0.71 | Np Likeness Score: -1.94 |
| 1. Bencheva LI, De Matteo M, Ferrante L, Ferrara M, Prandi A, Randazzo P, Ronzoni S, Sinisi R, Seneci P, Summa V, Gallo M, Veneziano M, Cellucci A, Mazzocchi N, Menegon A, Di Fabio R.. (2019) Identification of Isoform 2 Acid-Sensing Ion Channel Inhibitors as Tool Compounds for Target Validation Studies in CNS., 10 (4): [PMID:30996808] [10.1021/acsmedchemlett.8b00591] |
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